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Guidelines for accurate and efficient calculations of mobilities in two-dimen...
Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of... -
Incorporating static intersite correlation effects in vanadium dioxide throug...
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO₂) of adding an empirical inter-atomic potential within the density-functional theory+V... -
Engineering epitaxial interfaces for topological insulator – superconductor h...
Proximity-induced superconductivity in hybrid devices of topological insulators and superconductors offers a promising platform for the pursuit of elusive topological... -
Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO₂) using an unconventional set of bond-centered... -
Probing the effects of broken symmetries in machine learning
Symmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to... -
Enhanced spin Hall ratio in two-dimensional semiconductors
The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations... -
Thermal conductivity predictions with foundation atomistic models
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Atomistic simulations of the crystallization of amorphous GeTe nanoparticles
The effect of dimensionality reduction on the crystallization kinetics of phase change materials is of relevance for the operation of ultrascaled memory devices. Therefore, the... -
Oxygen vacancy induced defect dipoles in BiVO4 for photoelectrocatalytic part...
A strong driving force for charge separation and transfer in semiconductors is essential for designing effective photoelectrodes for solar energy conversion. While defect... -
Zero-point renormalization of the bandgap, mass enhancement, and spectral fun...
Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four... -
Adaptive energy reference for machine-learning models of the electronic densi...
The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and... -
Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated...
Deuterium boride (DB) nanosheets were synthesized through ion exchange, and their Fourier-transform infrared absorption spectra showed isotope effects with a shift in the B-H... -
A prediction rigidity formalism for low-cost uncertainties in trained neural ...
Quantifying the uncertainty of regression models is essential to ensure their reliability, particularly since their application often extends beyond their training domain. Based... -
Glassy dynamics and crystalline local order in two-dimensional amorphous silica
We reassess the modeling of amorphous silica bilayers as a two-dimensional classical system whose particles interact with an effective pairwise potential. We show that it is... -
Dataset of self-consistent Hubbard parameters for Ni, Mn and Fe from linear-r...
Density-functional theory with extended Hubbard functionals (DFT+U+V) provides a robust framework to accurately describe complex materials containing transition-metal or... -
Density functional theory study of silicon nanowires functionalized by grafti...
Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new... -
Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride n...
Identification of the hydrogen lattice location in crystals is key to understanding and controlling hydrogen-induced properties. Combining nuclear reaction analysis with the ion... -
SPAᴴM(a,b): encoding the density information from guess Hamiltonian in quantu...
Recently, we introduced a class of molecular representations for kernel-based regression methods — the spectrum of approximated Hamiltonian matrices (SPAᴴM) — that takes... -
Density functional theory study of silicon nanowires functionalized by grafti...
Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new...